REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hld_1_Y DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNAXXVTI GDKIKMQLLR THPNXXXXXI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAXXXX XISIFYNDPV SSLSFEPSXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 T N 1.392 115.963 114.554 0.029 0.000 2.930 2 T HA 0.318 4.668 4.350 0.000 0.000 0.306 2 T C 1.346 176.065 174.700 0.033 0.000 1.045 2 T CA 0.651 62.764 62.100 0.022 0.000 1.134 2 T CB 1.073 69.956 68.868 0.025 0.000 0.961 2 T HN 0.533 nan 8.240 nan 0.000 0.545 3 L N 3.508 124.737 121.223 0.010 0.000 2.201 3 L HA -0.005 4.335 4.340 0.000 0.000 0.212 3 L C 2.468 179.400 176.870 0.103 0.000 1.105 3 L CA 1.579 56.427 54.840 0.014 0.000 0.775 3 L CB -0.279 41.736 42.059 -0.073 0.000 0.913 3 L HN 0.598 nan 8.230 nan 0.000 0.440 4 K N -0.245 120.198 120.400 0.072 0.000 2.057 4 K HA -0.200 4.120 4.320 0.000 0.000 0.206 4 K C 1.873 178.516 176.600 0.072 0.000 1.050 4 K CA 1.702 58.033 56.287 0.073 0.000 0.935 4 K CB -0.044 32.482 32.500 0.044 0.000 0.715 4 K HN 0.450 nan 8.250 nan 0.000 0.439 5 E N 0.037 120.277 120.200 0.065 0.000 2.072 5 E HA -0.140 4.210 4.350 0.000 0.000 0.191 5 E C 1.959 178.605 176.600 0.078 0.000 0.985 5 E CA 1.227 57.662 56.400 0.059 0.000 0.801 5 E CB 0.131 29.864 29.700 0.056 0.000 0.750 5 E HN 0.082 nan 8.360 nan 0.000 0.452 6 V N 1.460 121.455 119.914 0.134 0.000 2.295 6 V HA -0.288 3.832 4.120 0.000 0.000 0.246 6 V C 2.370 178.554 176.094 0.149 0.000 1.049 6 V CA 2.094 64.515 62.300 0.201 0.000 1.024 6 V CB -0.531 31.474 31.823 0.304 0.000 0.648 6 V HN 0.317 nan 8.190 nan 0.000 0.447 7 E N 0.694 120.998 120.200 0.174 0.000 2.065 7 E HA -0.324 4.026 4.350 0.000 0.000 0.201 7 E C 2.246 178.831 176.600 -0.025 0.000 1.016 7 E CA 2.579 59.008 56.400 0.049 0.000 0.818 7 E CB -0.227 29.530 29.700 0.095 0.000 0.749 7 E HN 0.747 nan 8.360 nan 0.000 0.453 8 M N -0.654 118.941 119.600 -0.009 0.000 2.349 8 M HA 0.048 4.528 4.480 0.000 0.000 0.266 8 M C 2.239 178.493 176.300 -0.077 0.000 1.076 8 M CA 1.351 56.629 55.300 -0.037 0.000 1.126 8 M CB -0.055 32.535 32.600 -0.018 0.000 1.392 8 M HN -0.127 nan 8.290 nan 0.000 0.440 9 R N 1.158 121.597 120.500 -0.102 0.000 2.075 9 R HA -0.030 4.310 4.340 0.000 0.000 0.232 9 R C 2.063 178.178 176.300 -0.309 0.000 1.126 9 R CA 1.384 57.349 56.100 -0.225 0.000 0.963 9 R CB -0.663 29.466 30.300 -0.285 0.000 0.858 9 R HN 0.493 nan 8.270 nan 0.000 0.435 10 L N 0.682 121.767 121.223 -0.229 0.000 2.217 10 L HA 0.016 4.356 4.340 0.000 0.000 0.211 10 L C 1.941 178.726 176.870 -0.142 0.000 1.107 10 L CA 1.793 56.521 54.840 -0.187 0.000 0.783 10 L CB -0.356 41.637 42.059 -0.110 0.000 0.919 10 L HN 0.165 nan 8.230 nan 0.000 0.442 11 K N -1.427 118.901 120.400 -0.121 0.000 2.044 11 K HA -0.114 4.206 4.320 0.000 0.000 0.204 11 K C 2.339 178.888 176.600 -0.085 0.000 1.049 11 K CA 1.071 57.302 56.287 -0.093 0.000 0.945 11 K CB -0.188 32.267 32.500 -0.074 0.000 0.724 11 K HN 0.335 nan 8.250 nan 0.000 0.440 12 S N 0.814 116.459 115.700 -0.093 0.000 2.374 12 S HA -0.177 4.293 4.470 0.000 0.000 0.227 12 S C 1.888 176.438 174.600 -0.084 0.000 1.037 12 S CA 1.561 59.712 58.200 -0.082 0.000 1.024 12 S CB -0.319 62.829 63.200 -0.087 0.000 0.861 12 S HN 0.326 nan 8.310 nan 0.000 0.456 13 I N 0.756 121.257 120.570 -0.115 0.000 2.202 13 I HA -0.123 4.047 4.170 0.000 0.000 0.242 13 I C 2.633 178.713 176.117 -0.062 0.000 1.091 13 I CA 1.186 62.429 61.300 -0.095 0.000 1.368 13 I CB -0.337 37.584 38.000 -0.132 0.000 1.058 13 I HN 0.238 nan 8.210 nan 0.000 0.410 14 K N 0.519 120.879 120.400 -0.066 0.000 2.218 14 K HA -0.206 4.114 4.320 0.000 0.000 0.205 14 K C 1.828 178.405 176.600 -0.038 0.000 1.046 14 K CA 1.287 57.545 56.287 -0.047 0.000 0.933 14 K CB -0.205 32.262 32.500 -0.055 0.000 0.728 14 K HN 0.394 nan 8.250 nan 0.000 0.454 15 N N 0.189 118.864 118.700 -0.040 0.000 2.409 15 N HA 0.033 4.773 4.740 0.000 0.000 0.174 15 N C 1.711 177.205 175.510 -0.026 0.000 1.037 15 N CA 0.278 53.309 53.050 -0.031 0.000 0.898 15 N CB 0.267 38.735 38.487 -0.032 0.000 1.010 15 N HN 0.091 nan 8.380 nan 0.000 0.445 16 I N 1.405 121.958 120.570 -0.029 0.000 2.286 16 I HA -0.223 3.947 4.170 0.000 0.000 0.248 16 I C 2.491 178.598 176.117 -0.016 0.000 1.115 16 I CA 1.034 62.321 61.300 -0.022 0.000 1.392 16 I CB -0.208 37.778 38.000 -0.024 0.000 1.065 16 I HN 0.210 nan 8.210 nan 0.000 0.418 17 E N 1.546 121.735 120.200 -0.017 0.000 2.058 17 E HA -0.293 4.057 4.350 0.000 0.000 0.194 17 E C 2.203 178.796 176.600 -0.012 0.000 0.997 17 E CA 1.440 57.833 56.400 -0.012 0.000 0.801 17 E CB 0.028 29.721 29.700 -0.011 0.000 0.746 17 E HN 0.325 nan 8.360 nan 0.000 0.450 18 K N 0.045 120.437 120.400 -0.015 0.000 2.217 18 K HA -0.039 4.281 4.320 0.000 0.000 0.202 18 K C 2.118 178.711 176.600 -0.012 0.000 1.051 18 K CA 0.526 56.804 56.287 -0.013 0.000 0.952 18 K CB 0.078 32.569 32.500 -0.016 0.000 0.736 18 K HN 0.198 nan 8.250 nan 0.000 0.453 19 I N 0.569 121.131 120.570 -0.012 0.000 2.277 19 I HA -0.223 3.947 4.170 0.000 0.000 0.243 19 I C 2.229 178.340 176.117 -0.010 0.000 1.094 19 I CA 1.427 62.721 61.300 -0.011 0.000 1.393 19 I CB -0.198 37.796 38.000 -0.011 0.000 1.078 19 I HN 0.244 nan 8.210 nan 0.000 0.417 20 T N -1.775 112.773 114.554 -0.009 0.000 2.995 20 T HA -0.155 4.195 4.350 0.000 0.000 0.269 20 T C 1.827 176.521 174.700 -0.009 0.000 1.091 20 T CA 0.794 62.889 62.100 -0.009 0.000 1.128 20 T CB -0.204 68.660 68.868 -0.007 0.000 0.891 20 T HN 0.218 nan 8.240 nan 0.000 0.492 21 K N 0.628 121.023 120.400 -0.009 0.000 2.217 21 K HA -0.026 4.294 4.320 0.000 0.000 0.202 21 K C 2.297 178.892 176.600 -0.009 0.000 1.051 21 K CA 1.043 57.325 56.287 -0.008 0.000 0.952 21 K CB -0.238 32.257 32.500 -0.007 0.000 0.736 21 K HN 0.285 nan 8.250 nan 0.000 0.453 22 T N 1.336 115.885 114.554 -0.009 0.000 2.668 22 T HA -0.125 4.225 4.350 0.000 0.000 0.262 22 T C 1.753 176.447 174.700 -0.011 0.000 1.045 22 T CA 1.121 63.216 62.100 -0.009 0.000 1.152 22 T CB -0.049 68.814 68.868 -0.008 0.000 0.864 22 T HN 0.132 nan 8.240 nan 0.000 0.419 23 M N 1.314 120.907 119.600 -0.011 0.000 2.116 23 M HA -0.179 4.301 4.480 0.000 0.000 0.255 23 M C 2.227 178.516 176.300 -0.019 0.000 1.075 23 M CA 1.677 56.969 55.300 -0.014 0.000 1.087 23 M CB -0.935 31.657 32.600 -0.014 0.000 1.340 23 M HN 0.273 nan 8.290 nan 0.000 0.402 24 K N 0.346 120.736 120.400 -0.018 0.000 2.026 24 K HA -0.161 4.159 4.320 0.000 0.000 0.208 24 K C 1.779 178.366 176.600 -0.021 0.000 1.048 24 K CA 1.498 57.773 56.287 -0.021 0.000 0.929 24 K CB -0.112 32.379 32.500 -0.016 0.000 0.713 24 K HN 0.329 nan 8.250 nan 0.000 0.439 25 I N 0.639 121.199 120.570 -0.016 0.000 2.480 25 I HA -0.180 3.990 4.170 0.000 0.000 0.251 25 I C 2.225 178.333 176.117 -0.015 0.000 1.124 25 I CA 0.244 61.535 61.300 -0.015 0.000 1.444 25 I CB -0.059 37.935 38.000 -0.010 0.000 1.098 25 I HN -0.085 nan 8.210 nan 0.000 0.428 26 V N 1.540 121.445 119.914 -0.014 0.000 2.277 26 V HA -0.402 3.718 4.120 0.000 0.000 0.253 26 V C 2.731 178.812 176.094 -0.021 0.000 1.067 26 V CA 2.403 64.695 62.300 -0.013 0.000 1.047 26 V CB -1.040 30.776 31.823 -0.011 0.000 0.649 26 V HN 0.558 nan 8.190 nan 0.000 0.447 27 A N -1.194 121.607 122.820 -0.032 0.000 1.968 27 A HA -0.140 4.180 4.320 0.000 0.000 0.217 27 A C 2.435 179.990 177.584 -0.050 0.000 1.169 27 A CA 1.731 53.737 52.037 -0.052 0.000 0.638 27 A CB -0.530 18.431 19.000 -0.064 0.000 0.812 27 A HN 0.505 nan 8.150 nan 0.000 0.446 28 S N 0.105 115.784 115.700 -0.035 0.000 2.359 28 S HA -0.186 4.284 4.470 0.000 0.000 0.224 28 S C 2.241 176.828 174.600 -0.022 0.000 1.035 28 S CA 2.142 60.325 58.200 -0.028 0.000 1.018 28 S CB -0.663 62.525 63.200 -0.019 0.000 0.876 28 S HN 0.901 nan 8.310 nan 0.000 0.448 29 T N 0.027 114.571 114.554 -0.017 0.000 2.904 29 T HA 0.034 4.384 4.350 0.000 0.000 0.267 29 T C 1.678 176.375 174.700 -0.006 0.000 1.059 29 T CA 0.744 62.839 62.100 -0.008 0.000 1.137 29 T CB -0.204 68.662 68.868 -0.003 0.000 0.879 29 T HN 0.238 nan 8.240 nan 0.000 0.467 30 R N 0.119 120.610 120.500 -0.015 0.000 2.236 30 R HA 0.289 4.629 4.340 0.000 0.000 0.208 30 R C 2.312 178.592 176.300 -0.034 0.000 1.036 30 R CA 0.380 56.472 56.100 -0.013 0.000 1.001 30 R CB -0.263 30.021 30.300 -0.028 0.000 0.896 30 R HN 0.480 nan 8.270 nan 0.000 0.464 31 L N -0.141 121.053 121.223 -0.049 0.000 2.131 31 L HA -0.039 4.301 4.340 0.000 0.000 0.206 31 L C 1.778 178.637 176.870 -0.018 0.000 1.087 31 L CA 1.148 55.956 54.840 -0.054 0.000 0.767 31 L CB -0.020 42.005 42.059 -0.057 0.000 0.917 31 L HN 0.079 nan 8.230 nan 0.000 0.441 32 S N 0.089 115.785 115.700 -0.007 0.000 2.368 32 S HA -0.233 4.237 4.470 0.000 0.000 0.225 32 S C 1.886 176.496 174.600 0.017 0.000 1.030 32 S CA 1.715 59.917 58.200 0.004 0.000 0.999 32 S CB -0.264 62.938 63.200 0.004 0.000 0.844 32 S HN 0.305 nan 8.310 nan 0.000 0.459 33 K N 1.842 122.257 120.400 0.025 0.000 2.288 33 K HA 0.166 4.486 4.320 0.000 0.000 0.201 33 K C 1.675 178.319 176.600 0.073 0.000 1.048 33 K CA 0.973 57.288 56.287 0.047 0.000 0.956 33 K CB -0.341 32.193 32.500 0.057 0.000 0.746 33 K HN 0.286 nan 8.250 nan 0.000 0.461 34 A N 0.080 122.938 122.820 0.064 0.000 2.132 34 A HA 0.060 4.380 4.320 0.000 0.000 0.213 34 A C 1.531 179.153 177.584 0.063 0.000 1.154 34 A CA 0.453 52.546 52.037 0.093 0.000 0.753 34 A CB -0.163 18.845 19.000 0.013 0.000 0.826 34 A HN 0.202 nan 8.150 nan 0.000 0.469 35 E N 0.824 121.045 120.200 0.036 0.000 2.107 35 E HA -0.107 4.243 4.350 0.000 0.000 0.191 35 E C 1.530 178.150 176.600 0.033 0.000 0.982 35 E CA 1.039 57.457 56.400 0.030 0.000 0.809 35 E CB -0.207 29.504 29.700 0.018 0.000 0.756 35 E HN 0.637 nan 8.360 nan 0.000 0.459 36 K N 0.417 120.837 120.400 0.034 0.000 2.365 36 K HA 0.066 4.386 4.320 0.000 0.000 0.199 36 K C 1.896 178.515 176.600 0.032 0.000 1.045 36 K CA 0.777 57.081 56.287 0.028 0.000 0.962 36 K CB 0.147 32.661 32.500 0.024 0.000 0.759 36 K HN 0.004 nan 8.250 nan 0.000 0.469 37 A N 1.297 124.146 122.820 0.049 0.000 1.975 37 A HA -0.065 4.255 4.320 0.000 0.000 0.215 37 A C 1.964 179.576 177.584 0.047 0.000 1.170 37 A CA 0.917 52.985 52.037 0.051 0.000 0.656 37 A CB -0.089 18.962 19.000 0.084 0.000 0.821 37 A HN 0.119 nan 8.150 nan 0.000 0.449 38 K N -0.263 120.170 120.400 0.055 0.000 2.103 38 K HA -0.055 4.265 4.320 0.000 0.000 0.204 38 K C 1.662 178.281 176.600 0.032 0.000 1.052 38 K CA 1.105 57.422 56.287 0.049 0.000 0.945 38 K CB -0.145 32.388 32.500 0.056 0.000 0.722 38 K HN 0.340 nan 8.250 nan 0.000 0.443 39 I N 1.549 122.135 120.570 0.026 0.000 2.133 39 I HA -0.171 3.999 4.170 0.000 0.000 0.238 39 I C 2.509 178.630 176.117 0.008 0.000 1.074 39 I CA 1.714 63.024 61.300 0.017 0.000 1.342 39 I CB -1.624 36.385 38.000 0.015 0.000 1.053 39 I HN 0.218 nan 8.210 nan 0.000 0.404 40 S N 0.140 115.842 115.700 0.004 0.000 2.653 40 S HA 0.271 4.741 4.470 0.000 0.000 0.233 40 S C 1.790 176.380 174.600 -0.016 0.000 0.970 40 S CA 1.181 59.377 58.200 -0.008 0.000 0.947 40 S CB -0.302 62.892 63.200 -0.010 0.000 0.771 40 S HN 0.459 nan 8.310 nan 0.000 0.538 41 A N -0.099 122.716 122.820 -0.008 0.000 1.975 41 A HA 0.539 4.859 4.320 0.000 0.000 0.197 41 A C 2.115 179.691 177.584 -0.014 0.000 1.537 41 A CA 1.125 53.153 52.037 -0.016 0.000 0.972 41 A CB -0.587 18.407 19.000 -0.009 0.000 1.019 41 A HN 0.534 nan 8.150 nan 0.000 0.488 42 K N 0.064 120.465 120.400 0.001 0.000 2.365 42 K HA 0.171 4.491 4.320 0.000 0.000 0.199 42 K C 2.063 178.665 176.600 0.004 0.000 1.045 42 K CA 1.937 58.228 56.287 0.007 0.000 0.962 42 K CB -1.121 31.392 32.500 0.023 0.000 0.759 42 K HN 0.656 nan 8.250 nan 0.000 0.469 43 K N -1.101 119.299 120.400 -0.001 0.000 2.141 43 K HA 0.453 4.773 4.320 0.000 0.000 0.202 43 K C 2.589 179.184 176.600 -0.007 0.000 1.045 43 K CA 1.515 57.800 56.287 -0.002 0.000 0.971 43 K CB -0.950 31.549 32.500 -0.002 0.000 0.795 43 K HN 0.711 nan 8.250 nan 0.000 0.459 44 M N 1.617 121.206 119.600 -0.018 0.000 2.740 44 M HA 0.360 4.840 4.480 0.000 0.000 0.230 44 M C 0.824 177.110 176.300 -0.024 0.000 1.100 44 M CA 1.609 56.893 55.300 -0.027 0.000 1.047 44 M CB -1.918 30.649 32.600 -0.054 0.000 1.652 44 M HN 0.884 nan 8.290 nan 0.000 0.528 78 T N -2.563 112.069 114.554 0.130 0.000 3.095 78 T HA 0.724 5.074 4.350 0.000 0.000 0.131 78 T C 0.607 175.395 174.700 0.146 0.000 0.848 78 T CA 0.750 62.945 62.100 0.159 0.000 0.773 78 T CB 0.521 69.523 68.868 0.225 0.000 1.791 78 T HN 1.686 nan 8.240 nan 0.000 0.311 79 S N -1.160 114.643 115.700 0.171 0.000 2.929 79 S HA 0.510 4.980 4.470 0.000 0.000 0.311 79 S C -1.370 173.281 174.600 0.085 0.000 1.213 79 S CA -0.300 58.006 58.200 0.177 0.000 0.908 79 S CB 1.313 64.689 63.200 0.293 0.000 1.287 79 S HN 0.468 nan 8.310 nan 0.000 0.594 80 D N -0.325 120.125 120.400 0.082 0.000 2.292 80 D HA 0.243 4.883 4.640 0.000 0.000 0.322 80 D C -0.746 175.563 176.300 0.015 0.000 1.087 80 D CA 0.130 54.134 54.000 0.007 0.000 0.857 80 D CB 0.782 41.594 40.800 0.019 0.000 1.445 80 D HN 0.331 nan 8.370 nan 0.000 0.528 81 K N 0.773 121.229 120.400 0.093 0.000 2.203 81 K HA 0.579 4.899 4.320 0.000 0.000 0.251 81 K C 0.332 177.054 176.600 0.203 0.000 0.944 81 K CA -0.636 55.710 56.287 0.099 0.000 0.829 81 K CB 2.679 35.227 32.500 0.080 0.000 1.125 81 K HN -0.118 nan 8.250 nan 0.000 0.430 82 G N 0.477 109.358 108.800 0.135 0.000 2.714 82 G HA2 0.323 4.283 3.960 0.000 0.000 0.197 82 G HA3 0.323 4.283 3.960 0.000 0.000 0.197 82 G C 0.206 175.157 174.900 0.085 0.000 1.449 82 G CA -0.697 44.502 45.100 0.166 0.000 1.065 82 G HN 0.673 nan 8.290 nan 0.000 0.575 83 L N -1.697 119.559 121.223 0.055 0.000 4.232 83 L HA -0.224 4.116 4.340 0.000 0.000 0.415 83 L C 1.064 177.923 176.870 -0.019 0.000 1.168 83 L CA 0.392 55.241 54.840 0.015 0.000 0.966 83 L CB -1.811 40.254 42.059 0.010 0.000 2.052 83 L HN 0.654 nan 8.230 nan 0.000 0.887 84 C N -2.536 116.736 119.300 -0.047 0.000 2.557 84 C HA 0.738 5.198 4.460 0.000 0.000 0.281 84 C C 1.843 176.760 174.990 -0.122 0.000 1.490 84 C CA -0.453 58.494 59.018 -0.120 0.000 1.771 84 C CB -0.872 26.740 27.740 -0.212 0.000 2.887 84 C HN 1.006 nan 8.230 nan 0.000 0.527 85 G N 2.601 111.370 108.800 -0.052 0.000 2.596 85 G HA2 -0.279 3.681 3.960 0.000 0.000 0.304 85 G HA3 -0.279 3.681 3.960 0.000 0.000 0.304 85 G C 0.579 175.475 174.900 -0.005 0.000 1.189 85 G CA 0.905 45.995 45.100 -0.017 0.000 0.986 85 G HN 1.654 nan 8.290 nan 0.000 0.548 86 S N 0.099 115.815 115.700 0.027 0.000 2.525 86 S HA 0.586 5.056 4.470 0.000 0.000 0.242 86 S C 1.549 176.214 174.600 0.108 0.000 1.164 86 S CA 0.231 58.476 58.200 0.076 0.000 1.154 86 S CB 0.633 63.898 63.200 0.109 0.000 0.875 86 S HN 0.546 nan 8.310 nan 0.000 0.482 87 I N 1.918 122.417 120.570 -0.118 0.000 2.315 87 I HA -0.104 4.066 4.170 0.000 0.000 0.248 87 I C 2.078 178.117 176.117 -0.130 0.000 1.117 87 I CA 1.394 62.525 61.300 -0.282 0.000 1.404 87 I CB -0.738 36.906 38.000 -0.593 0.000 1.071 87 I HN 0.502 nan 8.210 nan 0.000 0.419 88 H N -0.217 118.874 119.070 0.035 0.000 2.384 88 H HA 0.039 4.595 4.556 0.000 0.000 0.300 88 H C 2.470 177.829 175.328 0.051 0.000 1.057 88 H CA 1.505 57.576 56.048 0.039 0.000 1.370 88 H CB -0.260 29.515 29.762 0.022 0.000 1.417 88 H HN 0.321 nan 8.280 nan 0.000 0.527 89 S N 0.647 116.447 115.700 0.166 0.000 2.357 89 S HA -0.124 4.346 4.470 0.000 0.000 0.221 89 S C 1.977 176.629 174.600 0.088 0.000 1.031 89 S CA 0.762 59.027 58.200 0.109 0.000 0.982 89 S CB -0.278 62.973 63.200 0.085 0.000 0.853 89 S HN 0.322 nan 8.310 nan 0.000 0.458 90 Q N 0.012 119.878 119.800 0.111 0.000 2.291 90 Q HA 0.083 4.423 4.340 0.000 0.000 0.205 90 Q C 2.002 178.043 176.000 0.068 0.000 0.970 90 Q CA 0.850 56.700 55.803 0.080 0.000 0.876 90 Q CB -0.228 28.562 28.738 0.087 0.000 0.935 90 Q HN 0.513 nan 8.270 nan 0.000 0.455 91 L N -0.212 121.083 121.223 0.120 0.000 2.240 91 L HA 0.048 4.388 4.340 0.000 0.000 0.211 91 L C 1.977 178.848 176.870 0.001 0.000 1.106 91 L CA 1.340 56.231 54.840 0.086 0.000 0.793 91 L CB -0.354 41.792 42.059 0.145 0.000 0.927 91 L HN 0.037 nan 8.230 nan 0.000 0.446 92 A N -0.885 121.947 122.820 0.020 0.000 2.014 92 A HA -0.155 4.165 4.320 0.000 0.000 0.218 92 A C 2.293 179.848 177.584 -0.048 0.000 1.163 92 A CA 1.343 53.370 52.037 -0.017 0.000 0.652 92 A CB -0.392 18.622 19.000 0.023 0.000 0.808 92 A HN 0.430 nan 8.150 nan 0.000 0.449 93 K N -0.321 120.060 120.400 -0.032 0.000 2.097 93 K HA -0.030 4.290 4.320 0.000 0.000 0.205 93 K C 2.156 178.704 176.600 -0.088 0.000 1.050 93 K CA 1.020 57.281 56.287 -0.043 0.000 0.938 93 K CB -0.222 32.262 32.500 -0.027 0.000 0.718 93 K HN 0.444 nan 8.250 nan 0.000 0.442 94 A N 0.698 123.439 122.820 -0.131 0.000 2.014 94 A HA -0.051 4.269 4.320 0.000 0.000 0.218 94 A C 2.201 179.525 177.584 -0.434 0.000 1.163 94 A CA 0.900 52.810 52.037 -0.212 0.000 0.652 94 A CB -0.165 18.728 19.000 -0.178 0.000 0.808 94 A HN 0.045 nan 8.150 nan 0.000 0.449 95 V N -0.166 119.490 119.914 -0.430 0.000 2.379 95 V HA -0.156 3.964 4.120 0.000 0.000 0.243 95 V C 2.524 178.457 176.094 -0.269 0.000 1.035 95 V CA 1.833 63.824 62.300 -0.514 0.000 1.035 95 V CB -0.656 30.951 31.823 -0.360 0.000 0.673 95 V HN 0.513 nan 8.190 nan 0.000 0.457 96 R N -0.102 120.303 120.500 -0.159 0.000 2.148 96 R HA -0.054 4.286 4.340 0.000 0.000 0.227 96 R C 2.361 178.645 176.300 -0.027 0.000 1.103 96 R CA 0.920 56.978 56.100 -0.071 0.000 0.983 96 R CB -0.281 30.046 30.300 0.045 0.000 0.874 96 R HN 0.443 nan 8.270 nan 0.000 0.451 97 R N -0.761 119.714 120.500 -0.042 0.000 2.237 97 R HA -0.111 4.229 4.340 0.000 0.000 0.219 97 R C 1.232 177.530 176.300 -0.003 0.000 1.080 97 R CA 1.016 57.106 56.100 -0.018 0.000 0.995 97 R CB -0.128 30.160 30.300 -0.020 0.000 0.875 97 R HN 0.330 nan 8.270 nan 0.000 0.462 98 H N -1.273 117.733 119.070 -0.106 0.000 2.586 98 H HA 0.139 4.695 4.556 0.000 0.000 0.273 98 H C 0.708 176.012 175.328 -0.040 0.000 0.997 98 H CA 0.186 56.207 56.048 -0.046 0.000 1.177 98 H CB 0.620 30.350 29.762 -0.054 0.000 1.471 98 H HN -0.040 nan 8.280 nan 0.000 0.538 99 L N 0.088 121.317 121.223 0.011 0.000 2.640 99 L HA 0.106 4.446 4.340 0.000 0.000 0.230 99 L C 1.140 178.037 176.870 0.043 0.000 1.123 99 L CA 0.439 55.271 54.840 -0.014 0.000 0.900 99 L CB 0.060 41.999 42.059 -0.200 0.000 1.146 99 L HN 0.264 nan 8.230 nan 0.000 0.484 100 N N -0.329 118.384 118.700 0.022 0.000 2.409 100 N HA -0.084 4.656 4.740 0.000 0.000 0.179 100 N C 0.758 176.261 175.510 -0.011 0.000 1.032 100 N CA 0.755 53.815 53.050 0.016 0.000 0.898 100 N CB 0.206 38.696 38.487 0.004 0.000 0.971 100 N HN 0.246 nan 8.380 nan 0.000 0.441 101 D N -0.218 120.154 120.400 -0.047 0.000 2.354 101 D HA 0.030 4.670 4.640 0.000 0.000 0.209 101 D C -0.010 176.272 176.300 -0.029 0.000 1.015 101 D CA 0.632 54.589 54.000 -0.072 0.000 0.867 101 D CB 0.411 41.099 40.800 -0.185 0.000 0.933 101 D HN 0.053 nan 8.370 nan 0.000 0.520 102 Q N -0.009 119.794 119.800 0.006 0.000 2.709 102 Q HA 0.198 4.538 4.340 0.000 0.000 0.232 102 Q C -2.399 173.630 176.000 0.048 0.000 0.856 102 Q CA -1.220 54.605 55.803 0.037 0.000 0.788 102 Q CB 1.932 30.712 28.738 0.069 0.000 1.386 102 Q HN -0.124 nan 8.270 nan 0.000 0.453 103 P HA -0.044 nan 4.420 nan 0.000 0.230 103 P C -0.718 176.638 177.300 0.094 0.000 1.158 103 P CA 0.768 63.919 63.100 0.085 0.000 0.769 103 P CB 0.311 32.049 31.700 0.063 0.000 0.807 104 N N -0.490 118.249 118.700 0.065 0.000 2.455 104 N HA 0.517 5.257 4.740 0.000 0.000 0.285 104 N C -1.455 174.083 175.510 0.046 0.000 1.080 104 N CA -0.639 52.446 53.050 0.058 0.000 0.932 104 N CB 2.302 40.821 38.487 0.053 0.000 1.610 104 N HN -0.096 nan 8.380 nan 0.000 0.493 109 T N 2.389 116.954 114.554 0.017 0.000 2.847 109 T HA 0.751 5.101 4.350 0.000 0.000 0.291 109 T C -0.535 174.176 174.700 0.019 0.000 0.998 109 T CA -0.469 61.645 62.100 0.024 0.000 0.967 109 T CB 1.219 70.099 68.868 0.021 0.000 0.954 109 T HN 0.388 nan 8.240 nan 0.000 0.441 110 I N 3.904 124.490 120.570 0.027 0.000 2.494 110 I HA 0.511 4.681 4.170 0.000 0.000 0.289 110 I C 1.250 177.385 176.117 0.030 0.000 1.106 110 I CA 1.145 62.457 61.300 0.021 0.000 1.369 110 I CB -0.339 37.674 38.000 0.023 0.000 1.410 110 I HN 1.230 nan 8.210 nan 0.000 0.523 111 G N 4.990 113.799 108.800 0.015 0.000 2.498 111 G HA2 -0.160 3.800 3.960 0.000 0.000 0.651 111 G HA3 -0.160 3.800 3.960 0.000 0.000 0.651 111 G C -0.184 174.707 174.900 -0.014 0.000 1.284 111 G CA -0.451 44.655 45.100 0.010 0.000 0.950 111 G HN 0.476 nan 8.290 nan 0.000 0.511 112 D N -0.872 119.503 120.400 -0.043 0.000 2.470 112 D HA 0.148 4.788 4.640 0.000 0.000 0.238 112 D C 2.346 178.585 176.300 -0.101 0.000 1.054 112 D CA 0.529 54.493 54.000 -0.059 0.000 0.896 112 D CB 0.227 40.994 40.800 -0.055 0.000 1.118 112 D HN 0.255 nan 8.370 nan 0.000 0.497 113 K N 0.485 120.768 120.400 -0.196 0.000 2.116 113 K HA 0.038 4.358 4.320 0.000 0.000 0.203 113 K C 1.905 178.408 176.600 -0.163 0.000 1.052 113 K CA 0.295 56.392 56.287 -0.317 0.000 0.952 113 K CB 0.091 32.021 32.500 -0.949 0.000 0.729 113 K HN 0.146 nan 8.250 nan 0.000 0.446 114 I N 1.739 122.262 120.570 -0.078 0.000 2.761 114 I HA -0.133 4.037 4.170 0.000 0.000 0.261 114 I C 2.153 178.269 176.117 -0.001 0.000 1.198 114 I CA 1.068 62.371 61.300 0.004 0.000 1.482 114 I CB 0.012 38.046 38.000 0.057 0.000 1.100 114 I HN 0.006 nan 8.210 nan 0.000 0.445 115 K N -0.347 120.043 120.400 -0.016 0.000 2.288 115 K HA -0.070 4.250 4.320 0.000 0.000 0.201 115 K C 1.891 178.485 176.600 -0.009 0.000 1.048 115 K CA 1.150 57.432 56.287 -0.008 0.000 0.956 115 K CB 0.062 32.555 32.500 -0.013 0.000 0.746 115 K HN 0.300 nan 8.250 nan 0.000 0.461 116 M N -0.307 119.278 119.600 -0.025 0.000 2.545 116 M HA -0.015 4.465 4.480 0.000 0.000 0.264 116 M C 1.769 178.067 176.300 -0.004 0.000 1.155 116 M CA 0.468 55.757 55.300 -0.019 0.000 1.162 116 M CB 0.388 32.966 32.600 -0.037 0.000 1.330 116 M HN 0.018 nan 8.290 nan 0.000 0.479 117 Q N 0.603 120.402 119.800 -0.002 0.000 2.224 117 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 117 Q C 1.759 177.781 176.000 0.037 0.000 0.970 117 Q CA 1.218 57.034 55.803 0.021 0.000 0.865 117 Q CB 0.075 28.831 28.738 0.031 0.000 0.922 117 Q HN 0.539 nan 8.270 nan 0.000 0.445 118 L N -0.573 120.671 121.223 0.035 0.000 2.590 118 L HA 0.058 4.398 4.340 0.000 0.000 0.227 118 L C 1.940 178.849 176.870 0.066 0.000 1.099 118 L CA -0.109 54.768 54.840 0.061 0.000 0.872 118 L CB 0.041 42.119 42.059 0.032 0.000 1.088 118 L HN 0.089 nan 8.230 nan 0.000 0.479 119 L N 0.129 121.375 121.223 0.038 0.000 2.217 119 L HA -0.076 4.264 4.340 0.000 0.000 0.211 119 L C 2.673 179.559 176.870 0.027 0.000 1.107 119 L CA 1.314 56.172 54.840 0.030 0.000 0.783 119 L CB -0.252 41.816 42.059 0.014 0.000 0.919 119 L HN 0.152 nan 8.230 nan 0.000 0.442 120 R N -1.318 119.198 120.500 0.027 0.000 2.075 120 R HA -0.102 4.238 4.340 0.000 0.000 0.226 120 R C 1.932 178.238 176.300 0.010 0.000 1.114 120 R CA 1.809 57.918 56.100 0.016 0.000 0.972 120 R CB -0.120 30.189 30.300 0.016 0.000 0.869 120 R HN 0.545 nan 8.270 nan 0.000 0.437 121 T N -2.748 111.826 114.554 0.034 0.000 2.980 121 T HA 0.047 4.397 4.350 0.000 0.000 0.239 121 T C 0.437 175.074 174.700 -0.104 0.000 1.011 121 T CA 0.264 62.354 62.100 -0.017 0.000 1.171 121 T CB -0.196 68.704 68.868 0.054 0.000 0.873 121 T HN 0.236 nan 8.240 nan 0.000 0.431 122 H N 2.399 121.470 119.070 0.001 0.000 2.432 122 H HA 0.422 4.978 4.556 0.000 0.000 0.226 122 H C -2.111 173.220 175.328 0.004 0.000 1.634 122 H CA -2.071 53.979 56.048 0.003 0.000 1.253 122 H CB 0.637 30.403 29.762 0.006 0.000 1.584 122 H HN 0.343 nan 8.280 nan 0.000 0.545 123 P HA -0.078 nan 4.420 nan 0.000 0.234 123 P C -0.049 177.280 177.300 0.047 0.000 1.167 123 P CA 0.805 63.934 63.100 0.048 0.000 0.763 123 P CB 0.493 32.205 31.700 0.020 0.000 0.835 131 N N 3.412 122.105 118.700 -0.012 0.000 2.853 131 N HA 0.596 5.336 4.740 0.000 0.000 0.258 131 N C 0.111 175.615 175.510 -0.010 0.000 1.444 131 N CA -0.346 52.698 53.050 -0.010 0.000 0.837 131 N CB 2.063 40.544 38.487 -0.011 0.000 1.489 131 N HN 0.885 nan 8.380 nan 0.000 0.529 132 G N -0.072 108.725 108.800 -0.006 0.000 2.385 132 G HA2 -0.156 3.804 3.960 0.000 0.000 0.294 132 G HA3 -0.156 3.804 3.960 0.000 0.000 0.294 132 G C 0.153 175.047 174.900 -0.010 0.000 1.070 132 G CA 0.849 45.946 45.100 -0.005 0.000 1.172 132 G HN 0.825 nan 8.290 nan 0.000 0.516 133 I N -3.443 117.125 120.570 -0.004 0.000 3.685 133 I HA 0.496 4.666 4.170 0.000 0.000 0.258 133 I C 1.863 177.972 176.117 -0.013 0.000 1.135 133 I CA 0.686 61.974 61.300 -0.020 0.000 1.436 133 I CB -0.559 37.427 38.000 -0.024 0.000 1.670 133 I HN 0.303 nan 8.210 nan 0.000 0.424 134 G N 2.303 111.128 108.800 0.042 0.000 3.084 134 G HA2 0.130 4.090 3.960 0.000 0.000 0.254 134 G HA3 0.130 4.090 3.960 0.000 0.000 0.254 134 G C 0.662 175.674 174.900 0.186 0.000 0.834 134 G CA 0.388 45.563 45.100 0.125 0.000 1.999 134 G HN 0.465 nan 8.290 nan 0.000 0.611 135 K N -0.674 119.797 120.400 0.118 0.000 2.509 135 K HA 0.112 4.432 4.320 0.000 0.000 0.205 135 K C -0.153 176.552 176.600 0.176 0.000 1.336 135 K CA -0.155 56.224 56.287 0.153 0.000 0.912 135 K CB 0.683 33.221 32.500 0.064 0.000 1.568 135 K HN 0.229 nan 8.250 nan 0.000 0.475 136 D N 0.496 120.864 120.400 -0.054 0.000 2.384 136 D HA 0.308 4.948 4.640 0.000 0.000 0.250 136 D C -0.910 174.997 176.300 -0.654 0.000 1.029 136 D CA -0.288 53.617 54.000 -0.158 0.000 0.990 136 D CB 1.820 42.569 40.800 -0.086 0.000 1.175 136 D HN 0.347 nan 8.370 nan 0.000 0.532 137 A N 1.775 124.274 122.820 -0.534 0.000 2.567 137 A HA 0.207 4.527 4.320 0.000 0.000 0.240 137 A C -2.034 175.319 177.584 -0.385 0.000 1.053 137 A CA -0.545 51.155 52.037 -0.562 0.000 0.755 137 A CB -0.468 18.439 19.000 -0.155 0.000 0.978 137 A HN 0.262 nan 8.150 nan 0.000 0.507 138 P HA 0.240 nan 4.420 nan 0.000 0.275 138 P C -0.039 177.202 177.300 -0.099 0.000 1.227 138 P CA 0.070 63.053 63.100 -0.194 0.000 0.781 138 P CB 0.778 32.387 31.700 -0.151 0.000 0.906 139 T N -0.834 113.679 114.554 -0.069 0.000 2.929 139 T HA 0.271 4.621 4.350 0.000 0.000 0.284 139 T C 0.775 175.489 174.700 0.022 0.000 1.014 139 T CA -0.629 61.464 62.100 -0.011 0.000 1.051 139 T CB 0.728 69.586 68.868 -0.015 0.000 1.028 139 T HN 0.206 nan 8.240 nan 0.000 0.485 140 F N 1.093 121.001 119.950 -0.070 0.000 2.202 140 F HA -0.073 4.455 4.527 0.000 0.000 0.301 140 F C 2.570 178.330 175.800 -0.066 0.000 1.082 140 F CA 1.663 59.618 58.000 -0.075 0.000 1.313 140 F CB -0.280 38.678 39.000 -0.070 0.000 1.024 140 F HN 0.797 nan 8.300 nan 0.000 0.495 141 Q N 0.196 119.921 119.800 -0.125 0.000 2.084 141 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 141 Q C 2.098 177.973 176.000 -0.208 0.000 0.978 141 Q CA 1.998 57.685 55.803 -0.193 0.000 0.844 141 Q CB -0.149 28.552 28.738 -0.061 0.000 0.898 141 Q HN 0.579 nan 8.270 nan 0.000 0.426 142 E N -0.309 119.803 120.200 -0.147 0.000 2.031 142 E HA -0.149 4.201 4.350 0.000 0.000 0.193 142 E C 2.062 178.564 176.600 -0.163 0.000 0.994 142 E CA 1.217 57.540 56.400 -0.129 0.000 0.800 142 E CB -0.136 29.507 29.700 -0.096 0.000 0.752 142 E HN 0.152 nan 8.360 nan 0.000 0.447 143 S N -0.243 115.342 115.700 -0.191 0.000 2.400 143 S HA -0.181 4.289 4.470 0.000 0.000 0.232 143 S C 1.906 176.337 174.600 -0.283 0.000 1.025 143 S CA 1.176 59.255 58.200 -0.202 0.000 0.993 143 S CB -0.116 62.985 63.200 -0.166 0.000 0.808 143 S HN 0.359 nan 8.310 nan 0.000 0.478 144 A N 0.493 123.044 122.820 -0.447 0.000 1.970 144 A HA 0.240 4.560 4.320 0.000 0.000 0.216 144 A C 2.094 179.529 177.584 -0.248 0.000 1.170 144 A CA 0.617 52.387 52.037 -0.445 0.000 0.645 144 A CB -0.485 18.086 19.000 -0.714 0.000 0.816 144 A HN 0.526 nan 8.150 nan 0.000 0.447 145 L N -0.555 120.546 121.223 -0.204 0.000 2.093 145 L HA -0.115 4.225 4.340 0.000 0.000 0.208 145 L C 2.310 179.119 176.870 -0.101 0.000 1.085 145 L CA 1.017 55.780 54.840 -0.128 0.000 0.755 145 L CB -0.288 41.708 42.059 -0.105 0.000 0.904 145 L HN 0.381 nan 8.230 nan 0.000 0.435 146 I N -0.669 119.837 120.570 -0.107 0.000 2.353 146 I HA -0.217 3.953 4.170 0.000 0.000 0.248 146 I C 2.649 178.721 176.117 -0.077 0.000 1.119 146 I CA 1.020 62.272 61.300 -0.080 0.000 1.417 146 I CB -0.353 37.602 38.000 -0.075 0.000 1.078 146 I HN 0.158 nan 8.210 nan 0.000 0.421 147 A N -0.020 122.739 122.820 -0.102 0.000 2.015 147 A HA -0.243 4.077 4.320 0.000 0.000 0.219 147 A C 1.950 179.494 177.584 -0.067 0.000 1.163 147 A CA 1.967 53.952 52.037 -0.086 0.000 0.646 147 A CB -0.523 18.410 19.000 -0.112 0.000 0.806 147 A HN 0.358 nan 8.150 nan 0.000 0.448 148 D N -0.470 119.885 120.400 -0.075 0.000 2.183 148 D HA -0.077 4.563 4.640 0.000 0.000 0.203 148 D C 1.943 178.219 176.300 -0.039 0.000 0.969 148 D CA 0.914 54.882 54.000 -0.054 0.000 0.842 148 D CB 0.056 40.820 40.800 -0.060 0.000 0.957 148 D HN 0.156 nan 8.370 nan 0.000 0.484 149 K N -0.015 120.361 120.400 -0.041 0.000 2.097 149 K HA -0.002 4.318 4.320 0.000 0.000 0.205 149 K C 2.203 178.790 176.600 -0.023 0.000 1.050 149 K CA 0.357 56.626 56.287 -0.030 0.000 0.938 149 K CB -0.271 32.210 32.500 -0.030 0.000 0.718 149 K HN 0.311 nan 8.250 nan 0.000 0.442 150 L N 0.569 121.777 121.223 -0.026 0.000 2.141 150 L HA -0.107 4.233 4.340 0.000 0.000 0.209 150 L C 2.241 179.103 176.870 -0.013 0.000 1.094 150 L CA 0.746 55.575 54.840 -0.018 0.000 0.763 150 L CB -0.356 41.690 42.059 -0.021 0.000 0.908 150 L HN 0.071 nan 8.230 nan 0.000 0.437 151 L N -1.664 119.549 121.223 -0.015 0.000 2.209 151 L HA -0.054 4.287 4.340 0.000 0.000 0.207 151 L C 2.517 179.382 176.870 -0.007 0.000 1.094 151 L CA 0.449 55.283 54.840 -0.009 0.000 0.790 151 L CB -0.296 41.758 42.059 -0.009 0.000 0.932 151 L HN 0.110 nan 8.230 nan 0.000 0.447 152 S N -0.467 115.227 115.700 -0.010 0.000 2.309 152 S HA -0.115 4.356 4.470 0.000 0.000 0.206 152 S C 1.574 176.171 174.600 -0.005 0.000 1.028 152 S CA 1.047 59.242 58.200 -0.008 0.000 0.972 152 S CB -0.216 62.978 63.200 -0.011 0.000 0.961 152 S HN 0.166 nan 8.310 nan 0.000 0.449 153 V N 1.396 121.306 119.914 -0.006 0.000 3.649 153 V HA 0.231 4.351 4.120 0.000 0.000 0.275 153 V C 0.915 177.009 176.094 -0.001 0.000 1.281 153 V CA 0.783 63.081 62.300 -0.003 0.000 1.143 153 V CB -0.198 31.623 31.823 -0.004 0.000 0.892 153 V HN 0.390 nan 8.190 nan 0.000 0.441 154 M N -1.073 118.526 119.600 -0.001 0.000 2.304 154 M HA 0.343 4.824 4.480 0.000 0.000 0.281 154 M C 0.554 176.856 176.300 0.003 0.000 1.014 154 M CA 0.162 55.463 55.300 0.001 0.000 1.054 154 M CB 0.442 33.042 32.600 0.000 0.000 1.551 154 M HN 0.062 nan 8.290 nan 0.000 0.548 155 K N 0.862 121.263 120.400 0.001 0.000 3.148 155 K HA -0.145 4.175 4.320 0.000 0.000 0.267 155 K C -0.006 176.596 176.600 0.004 0.000 0.996 155 K CA 0.699 56.988 56.287 0.003 0.000 0.737 155 K CB -2.190 30.313 32.500 0.005 0.000 1.308 155 K HN 0.478 nan 8.250 nan 0.000 0.470 163 S N 2.963 118.619 115.700 -0.074 0.000 2.429 163 S HA 0.589 5.059 4.470 0.000 0.000 0.302 163 S C -0.514 173.947 174.600 -0.231 0.000 1.115 163 S CA -0.442 57.623 58.200 -0.225 0.000 1.095 163 S CB 0.548 63.576 63.200 -0.288 0.000 0.987 163 S HN 0.223 nan 8.310 nan 0.000 0.474 164 I N 4.318 124.714 120.570 -0.290 0.000 2.312 164 I HA 0.354 4.524 4.170 0.000 0.000 0.290 164 I C -0.790 175.187 176.117 -0.233 0.000 1.008 164 I CA -0.540 60.661 61.300 -0.164 0.000 1.226 164 I CB 0.412 38.347 38.000 -0.108 0.000 1.371 164 I HN 0.465 nan 8.210 nan 0.000 0.468 165 F N 8.309 128.314 119.950 0.092 0.000 2.411 165 F HA 0.474 5.001 4.527 0.000 0.000 0.352 165 F C 0.076 176.004 175.800 0.213 0.000 1.123 165 F CA -0.499 57.566 58.000 0.109 0.000 1.044 165 F CB 0.954 39.954 39.000 -0.001 0.000 1.135 165 F HN 0.389 nan 8.300 nan 0.000 0.461 166 Y N 0.869 121.293 120.300 0.206 0.000 2.625 166 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 166 Y C -1.418 174.590 175.900 0.179 0.000 1.123 166 Y CA -1.912 56.278 58.100 0.150 0.000 1.046 166 Y CB 0.938 39.448 38.460 0.083 0.000 1.299 166 Y HN 0.354 nan 8.280 nan 0.000 0.464 167 N N 2.558 121.337 118.700 0.131 0.000 2.419 167 N HA 0.099 4.839 4.740 0.000 0.000 0.264 167 N C -1.495 174.067 175.510 0.086 0.000 1.031 167 N CA -0.223 52.910 53.050 0.139 0.000 0.951 167 N CB 1.219 39.823 38.487 0.195 0.000 1.101 167 N HN 0.693 nan 8.380 nan 0.000 0.488 168 D N 2.800 123.189 120.400 -0.017 0.000 2.280 168 D HA 0.182 4.822 4.640 0.000 0.000 0.243 168 D C -2.323 174.063 176.300 0.142 0.000 1.129 168 D CA -1.616 52.397 54.000 0.021 0.000 0.848 168 D CB 1.649 42.386 40.800 -0.105 0.000 1.107 168 D HN 0.220 nan 8.370 nan 0.000 0.471 169 P HA 0.023 nan 4.420 nan 0.000 0.247 169 P C 1.243 178.598 177.300 0.092 0.000 1.756 169 P CA -0.313 62.863 63.100 0.127 0.000 1.117 169 P CB 0.497 32.248 31.700 0.085 0.000 1.869 170 V N 0.789 120.752 119.914 0.082 0.000 2.759 170 V HA 0.001 4.121 4.120 0.000 0.000 0.256 170 V C 0.837 176.956 176.094 0.042 0.000 1.080 170 V CA 1.409 63.737 62.300 0.048 0.000 1.101 170 V CB -0.808 31.028 31.823 0.022 0.000 0.698 170 V HN 0.520 nan 8.190 nan 0.000 0.477 171 S N -1.095 114.635 115.700 0.051 0.000 2.611 171 S HA 0.422 4.892 4.470 0.000 0.000 0.268 171 S C 0.783 175.406 174.600 0.038 0.000 1.156 171 S CA 0.142 58.365 58.200 0.037 0.000 0.817 171 S CB 1.413 64.632 63.200 0.030 0.000 1.122 171 S HN 0.782 nan 8.310 nan 0.000 0.466 172 S N 1.436 117.149 115.700 0.023 0.000 2.447 172 S HA 0.088 4.558 4.470 0.000 0.000 0.233 172 S C 1.493 176.102 174.600 0.015 0.000 1.006 172 S CA 0.657 58.864 58.200 0.011 0.000 0.957 172 S CB -0.483 62.719 63.200 0.002 0.000 0.773 172 S HN 0.606 nan 8.310 nan 0.000 0.507 173 L N 1.334 122.573 121.223 0.026 0.000 2.556 173 L HA 0.282 4.622 4.340 0.000 0.000 0.226 173 L C 0.583 177.489 176.870 0.060 0.000 1.089 173 L CA 0.225 55.084 54.840 0.031 0.000 0.864 173 L CB 0.278 42.350 42.059 0.021 0.000 1.067 173 L HN 0.456 nan 8.230 nan 0.000 0.477 174 S N -0.571 115.175 115.700 0.077 0.000 2.569 174 S HA 0.689 5.159 4.470 0.000 0.000 0.280 174 S C -0.844 173.867 174.600 0.186 0.000 1.111 174 S CA -0.700 57.565 58.200 0.109 0.000 0.887 174 S CB 2.471 65.693 63.200 0.036 0.000 1.095 174 S HN 0.108 nan 8.310 nan 0.000 0.476 175 F N -0.646 119.288 119.950 -0.027 0.000 2.626 175 F HA 0.921 5.448 4.527 0.000 0.000 0.311 175 F C -1.130 174.647 175.800 -0.039 0.000 1.088 175 F CA -0.908 57.073 58.000 -0.032 0.000 0.949 175 F CB 1.485 40.464 39.000 -0.036 0.000 1.322 175 F HN 0.654 nan 8.300 nan 0.000 0.461 176 E N 2.359 122.412 120.200 -0.244 0.000 2.234 176 E HA 0.542 4.892 4.350 0.000 0.000 0.266 176 E C -2.943 173.544 176.600 -0.190 0.000 0.877 176 E CA -2.808 53.381 56.400 -0.352 0.000 0.758 176 E CB 2.355 31.946 29.700 -0.181 0.000 1.170 176 E HN 0.359 nan 8.360 nan 0.000 0.415 177 P HA 0.204 nan 4.420 nan 0.000 0.277 177 P C -0.876 176.402 177.300 -0.037 0.000 1.354 177 P CA -0.139 62.941 63.100 -0.033 0.000 0.891 177 P CB 0.928 32.620 31.700 -0.014 0.000 1.058 212 Y N 2.343 122.662 120.300 0.031 0.000 2.314 212 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 212 Y C 2.265 178.201 175.900 0.060 0.000 1.129 212 Y CA 2.295 60.432 58.100 0.062 0.000 1.201 212 Y CB 0.135 38.627 38.460 0.055 0.000 0.999 212 Y HN -0.039 nan 8.280 nan 0.000 0.541 213 T N 0.946 115.580 114.554 0.135 0.000 2.737 213 T HA -0.178 4.172 4.350 0.000 0.000 0.265 213 T C 1.794 176.480 174.700 -0.023 0.000 1.038 213 T CA 1.332 63.457 62.100 0.043 0.000 1.144 213 T CB -0.664 68.242 68.868 0.065 0.000 0.866 213 T HN 0.297 nan 8.240 nan 0.000 0.434 214 L N 1.649 122.865 121.223 -0.012 0.000 1.963 214 L HA -0.149 4.191 4.340 0.000 0.000 0.220 214 L C 2.690 179.518 176.870 -0.071 0.000 1.076 214 L CA 2.343 57.161 54.840 -0.038 0.000 0.772 214 L CB -1.005 41.039 42.059 -0.026 0.000 0.892 214 L HN 0.250 nan 8.230 nan 0.000 0.435 215 A N -0.977 121.790 122.820 -0.088 0.000 1.940 215 A HA -0.286 4.034 4.320 0.000 0.000 0.219 215 A C 2.261 179.787 177.584 -0.096 0.000 1.176 215 A CA 2.106 54.061 52.037 -0.137 0.000 0.631 215 A CB -1.032 17.838 19.000 -0.216 0.000 0.814 215 A HN 0.728 nan 8.150 nan 0.000 0.446 216 N N -1.273 117.372 118.700 -0.091 0.000 2.409 216 N HA -0.109 4.631 4.740 0.000 0.000 0.179 216 N C 1.640 177.101 175.510 -0.082 0.000 1.032 216 N CA 0.689 53.690 53.050 -0.081 0.000 0.898 216 N CB -0.019 38.330 38.487 -0.230 0.000 0.971 216 N HN 0.452 nan 8.380 nan 0.000 0.441 217 Q N 0.320 120.065 119.800 -0.092 0.000 2.123 217 Q HA 0.069 4.409 4.340 0.000 0.000 0.196 217 Q C 2.000 177.907 176.000 -0.155 0.000 0.958 217 Q CA 0.571 56.304 55.803 -0.116 0.000 0.841 217 Q CB -0.119 28.558 28.738 -0.101 0.000 0.915 217 Q HN 0.442 nan 8.270 nan 0.000 0.455 218 M N 0.294 119.817 119.600 -0.128 0.000 2.213 218 M HA -0.144 4.336 4.480 0.000 0.000 0.263 218 M C 2.177 178.404 176.300 -0.121 0.000 1.062 218 M CA 0.954 56.176 55.300 -0.130 0.000 1.105 218 M CB -0.169 32.371 32.600 -0.100 0.000 1.385 218 M HN 0.173 nan 8.290 nan 0.000 0.417 219 L N -0.276 120.893 121.223 -0.090 0.000 2.017 219 L HA -0.231 4.109 4.340 0.000 0.000 0.208 219 L C 2.254 179.074 176.870 -0.083 0.000 1.073 219 L CA 1.647 56.453 54.840 -0.055 0.000 0.745 219 L CB -0.506 41.566 42.059 0.022 0.000 0.894 219 L HN 0.330 nan 8.230 nan 0.000 0.432 220 T N -0.328 114.155 114.554 -0.119 0.000 2.833 220 T HA -0.134 4.216 4.350 0.000 0.000 0.269 220 T C 1.819 176.346 174.700 -0.288 0.000 1.054 220 T CA 1.051 63.059 62.100 -0.154 0.000 1.135 220 T CB -0.300 68.475 68.868 -0.155 0.000 0.869 220 T HN 0.501 nan 8.240 nan 0.000 0.466 221 A N 1.927 124.497 122.820 -0.416 0.000 1.832 221 A HA 0.005 4.325 4.320 0.000 0.000 0.214 221 A C 2.379 179.836 177.584 -0.211 0.000 1.200 221 A CA 1.504 53.140 52.037 -0.667 0.000 0.610 221 A CB -0.797 17.909 19.000 -0.490 0.000 0.842 221 A HN 0.419 nan 8.150 nan 0.000 0.444 222 M N -0.353 119.190 119.600 -0.094 0.000 2.149 222 M HA -0.182 4.298 4.480 0.000 0.000 0.261 222 M C 2.413 178.748 176.300 0.058 0.000 1.064 222 M CA 1.475 56.779 55.300 0.007 0.000 1.102 222 M CB -0.427 32.158 32.600 -0.024 0.000 1.369 222 M HN 0.508 nan 8.290 nan 0.000 0.408 223 A N -0.258 122.575 122.820 0.022 0.000 1.969 223 A HA -0.153 4.167 4.320 0.000 0.000 0.218 223 A C 2.025 179.686 177.584 0.128 0.000 1.169 223 A CA 1.241 53.323 52.037 0.075 0.000 0.635 223 A CB -0.445 18.573 19.000 0.030 0.000 0.810 223 A HN 0.567 nan 8.150 nan 0.000 0.445 224 Q N -1.045 118.827 119.800 0.120 0.000 2.212 224 Q HA -0.019 4.321 4.340 0.000 0.000 0.199 224 Q C 2.135 178.269 176.000 0.224 0.000 0.950 224 Q CA 0.894 56.815 55.803 0.198 0.000 0.863 224 Q CB -0.177 28.752 28.738 0.318 0.000 0.944 224 Q HN 0.663 nan 8.270 nan 0.000 0.465 225 G N -0.003 108.945 108.800 0.247 0.000 2.430 225 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 225 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 225 G C 1.190 176.162 174.900 0.120 0.000 1.146 225 G CA 0.266 45.480 45.100 0.190 0.000 0.793 225 G HN 0.293 nan 8.290 nan 0.000 0.537 226 Y N 2.059 122.372 120.300 0.021 0.000 2.145 226 Y HA 0.052 4.602 4.550 0.000 0.000 0.286 226 Y C 2.827 178.715 175.900 -0.021 0.000 1.145 226 Y CA 1.234 59.331 58.100 -0.005 0.000 1.148 226 Y CB -0.361 38.100 38.460 0.003 0.000 0.981 226 Y HN 0.219 nan 8.280 nan 0.000 0.507 227 A N -0.032 122.778 122.820 -0.016 0.000 2.067 227 A HA 0.041 4.361 4.320 0.000 0.000 0.219 227 A C 2.310 179.824 177.584 -0.117 0.000 1.158 227 A CA 1.367 53.343 52.037 -0.102 0.000 0.661 227 A CB -1.196 17.810 19.000 0.010 0.000 0.801 227 A HN 0.557 nan 8.150 nan 0.000 0.452 228 A N -0.303 122.459 122.820 -0.096 0.000 1.930 228 A HA -0.061 4.259 4.320 0.000 0.000 0.215 228 A C 2.004 179.392 177.584 -0.327 0.000 1.176 228 A CA 1.493 53.427 52.037 -0.171 0.000 0.632 228 A CB -0.318 18.593 19.000 -0.149 0.000 0.819 228 A HN 0.651 nan 8.150 nan 0.000 0.445 229 E N -0.074 119.946 120.200 -0.300 0.000 2.051 229 E HA -0.116 4.234 4.350 0.000 0.000 0.189 229 E C 1.732 178.164 176.600 -0.279 0.000 0.979 229 E CA 0.955 57.162 56.400 -0.321 0.000 0.803 229 E CB -0.130 29.427 29.700 -0.239 0.000 0.761 229 E HN 0.402 nan 8.360 nan 0.000 0.451 230 I N 2.183 122.560 120.570 -0.322 0.000 2.315 230 I HA -0.247 3.923 4.170 0.000 0.000 0.251 230 I C 2.666 178.669 176.117 -0.191 0.000 1.125 230 I CA 1.625 62.752 61.300 -0.288 0.000 1.392 230 I CB -1.616 36.140 38.000 -0.407 0.000 1.065 230 I HN 0.217 nan 8.210 nan 0.000 0.424 231 S N 1.069 116.664 115.700 -0.176 0.000 2.414 231 S HA 0.075 4.545 4.470 0.000 0.000 0.227 231 S C 2.239 176.774 174.600 -0.109 0.000 1.022 231 S CA 0.611 58.742 58.200 -0.115 0.000 0.958 231 S CB -0.402 62.748 63.200 -0.083 0.000 0.797 231 S HN 0.369 nan 8.310 nan 0.000 0.493 232 A N 2.541 125.260 122.820 -0.168 0.000 1.873 232 A HA 0.007 4.327 4.320 0.000 0.000 0.215 232 A C 2.323 179.835 177.584 -0.121 0.000 1.186 232 A CA 1.432 53.371 52.037 -0.163 0.000 0.616 232 A CB -0.774 18.037 19.000 -0.316 0.000 0.823 232 A HN 0.542 nan 8.150 nan 0.000 0.442 233 R N -0.584 119.834 120.500 -0.138 0.000 2.091 233 R HA -0.155 4.185 4.340 0.000 0.000 0.238 233 R C 2.460 178.718 176.300 -0.070 0.000 1.136 233 R CA 1.745 57.786 56.100 -0.098 0.000 0.959 233 R CB -0.288 29.949 30.300 -0.104 0.000 0.856 233 R HN 0.533 nan 8.270 nan 0.000 0.437 234 R N 0.056 120.511 120.500 -0.074 0.000 2.096 234 R HA -0.165 4.175 4.340 0.000 0.000 0.235 234 R C 1.918 178.196 176.300 -0.036 0.000 1.127 234 R CA 2.045 58.113 56.100 -0.052 0.000 0.968 234 R CB -0.274 29.993 30.300 -0.054 0.000 0.861 234 R HN 0.266 nan 8.270 nan 0.000 0.440 235 N N -0.191 118.488 118.700 -0.035 0.000 2.216 235 N HA -0.079 4.661 4.740 0.000 0.000 0.183 235 N C 1.539 177.040 175.510 -0.014 0.000 1.017 235 N CA 1.318 54.357 53.050 -0.018 0.000 0.861 235 N CB -0.029 38.453 38.487 -0.007 0.000 0.986 235 N HN 0.280 nan 8.380 nan 0.000 0.428 236 A N 0.721 123.527 122.820 -0.024 0.000 1.858 236 A HA -0.121 4.199 4.320 0.000 0.000 0.216 236 A C 2.073 179.650 177.584 -0.012 0.000 1.190 236 A CA 1.467 53.494 52.037 -0.017 0.000 0.617 236 A CB -0.521 18.462 19.000 -0.027 0.000 0.827 236 A HN 0.324 nan 8.150 nan 0.000 0.443 237 M N -0.322 119.267 119.600 -0.018 0.000 2.374 237 M HA -0.092 4.388 4.480 0.000 0.000 0.264 237 M C 1.601 177.895 176.300 -0.010 0.000 1.067 237 M CA 1.554 56.846 55.300 -0.013 0.000 1.103 237 M CB -1.376 31.213 32.600 -0.017 0.000 1.402 237 M HN 0.568 nan 8.290 nan 0.000 0.444 238 D N 1.049 121.443 120.400 -0.010 0.000 2.078 238 D HA -0.154 4.486 4.640 0.000 0.000 0.193 238 D C 1.475 177.774 176.300 -0.002 0.000 0.990 238 D CA 1.679 55.676 54.000 -0.006 0.000 0.827 238 D CB -0.029 40.767 40.800 -0.006 0.000 0.975 238 D HN 0.252 nan 8.370 nan 0.000 0.451 239 N N 0.122 118.822 118.700 0.000 0.000 2.166 239 N HA -0.070 4.670 4.740 0.000 0.000 0.186 239 N C 1.587 177.100 175.510 0.005 0.000 1.019 239 N CA 1.431 54.484 53.050 0.004 0.000 0.856 239 N CB -0.510 37.981 38.487 0.006 0.000 0.993 239 N HN 0.294 nan 8.380 nan 0.000 0.426 240 A N 0.637 123.459 122.820 0.003 0.000 1.845 240 A HA -0.184 4.136 4.320 0.000 0.000 0.215 240 A C 2.342 179.928 177.584 0.004 0.000 1.195 240 A CA 2.304 54.343 52.037 0.004 0.000 0.616 240 A CB -1.189 17.812 19.000 0.000 0.000 0.832 240 A HN 0.445 nan 8.150 nan 0.000 0.443 241 S N -0.454 115.247 115.700 0.001 0.000 2.423 241 S HA -0.149 4.321 4.470 0.000 0.000 0.231 241 S C 1.912 176.515 174.600 0.004 0.000 1.014 241 S CA 1.496 59.697 58.200 0.001 0.000 0.965 241 S CB -0.306 62.892 63.200 -0.003 0.000 0.785 241 S HN 0.570 nan 8.310 nan 0.000 0.495 242 K N 1.383 121.786 120.400 0.005 0.000 2.148 242 K HA -0.061 4.259 4.320 0.000 0.000 0.204 242 K C 1.640 178.248 176.600 0.013 0.000 1.050 242 K CA 1.155 57.446 56.287 0.008 0.000 0.942 242 K CB -0.274 32.230 32.500 0.007 0.000 0.724 242 K HN 0.354 nan 8.250 nan 0.000 0.446 243 N N 0.868 119.577 118.700 0.014 0.000 2.171 243 N HA -0.112 4.629 4.740 0.000 0.000 0.184 243 N C 1.772 177.298 175.510 0.027 0.000 1.021 243 N CA 1.188 54.250 53.050 0.020 0.000 0.854 243 N CB -0.251 38.248 38.487 0.020 0.000 0.994 243 N HN 0.225 nan 8.380 nan 0.000 0.426 244 A N 1.025 123.858 122.820 0.021 0.000 1.917 244 A HA -0.104 4.216 4.320 0.000 0.000 0.219 244 A C 2.353 179.953 177.584 0.026 0.000 1.182 244 A CA 2.148 54.197 52.037 0.020 0.000 0.633 244 A CB -1.296 17.707 19.000 0.006 0.000 0.819 244 A HN 0.373 nan 8.150 nan 0.000 0.448 245 G N -0.113 108.699 108.800 0.020 0.000 2.545 245 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 245 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 245 G C 1.143 176.062 174.900 0.032 0.000 1.218 245 G CA 1.335 46.447 45.100 0.021 0.000 0.787 245 G HN 0.458 nan 8.290 nan 0.000 0.571 246 D N -0.106 120.314 120.400 0.032 0.000 2.133 246 D HA -0.161 4.479 4.640 0.000 0.000 0.192 246 D C 2.296 178.631 176.300 0.059 0.000 1.001 246 D CA 1.083 55.105 54.000 0.036 0.000 0.844 246 D CB -0.345 40.473 40.800 0.029 0.000 0.944 246 D HN 0.302 nan 8.370 nan 0.000 0.447 247 M N -0.409 119.240 119.600 0.082 0.000 2.229 247 M HA -0.085 4.395 4.480 0.000 0.000 0.264 247 M C 1.888 178.318 176.300 0.218 0.000 1.063 247 M CA 0.951 56.344 55.300 0.155 0.000 1.114 247 M CB 0.084 32.778 32.600 0.157 0.000 1.387 247 M HN -0.001 nan 8.290 nan 0.000 0.420 248 I N 0.304 120.946 120.570 0.121 0.000 2.353 248 I HA -0.295 3.875 4.170 0.000 0.000 0.248 248 I C 1.611 177.791 176.117 0.105 0.000 1.119 248 I CA 1.171 62.531 61.300 0.100 0.000 1.417 248 I CB -0.303 37.719 38.000 0.037 0.000 1.078 248 I HN 0.325 nan 8.210 nan 0.000 0.421 249 N N 0.475 119.221 118.700 0.076 0.000 2.142 249 N HA -0.120 4.620 4.740 0.000 0.000 0.186 249 N C 1.856 177.403 175.510 0.062 0.000 1.023 249 N CA 1.069 54.154 53.050 0.058 0.000 0.852 249 N CB -0.100 38.409 38.487 0.037 0.000 0.998 249 N HN 0.165 nan 8.380 nan 0.000 0.424 250 R N -0.544 119.991 120.500 0.060 0.000 2.080 250 R HA -0.128 4.212 4.340 0.000 0.000 0.236 250 R C 1.745 178.033 176.300 -0.020 0.000 1.137 250 R CA 1.513 57.611 56.100 -0.004 0.000 0.943 250 R CB -0.515 29.758 30.300 -0.045 0.000 0.846 250 R HN 0.346 nan 8.270 nan 0.000 0.431 251 Y N 0.386 120.704 120.300 0.029 0.000 2.293 251 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 251 Y C 2.733 178.677 175.900 0.073 0.000 1.137 251 Y CA 1.271 59.398 58.100 0.046 0.000 1.202 251 Y CB -0.097 38.383 38.460 0.034 0.000 0.990 251 Y HN 0.043 nan 8.280 nan 0.000 0.537 252 S N 0.128 115.947 115.700 0.199 0.000 2.359 252 S HA -0.203 4.267 4.470 0.000 0.000 0.224 252 S C 2.076 176.767 174.600 0.153 0.000 1.035 252 S CA 1.460 59.749 58.200 0.148 0.000 1.018 252 S CB -0.518 62.732 63.200 0.082 0.000 0.876 252 S HN 0.369 nan 8.310 nan 0.000 0.448 253 I N 0.745 121.372 120.570 0.095 0.000 2.264 253 I HA -0.198 3.972 4.170 0.000 0.000 0.248 253 I C 2.198 178.352 176.117 0.062 0.000 1.111 253 I CA 0.883 62.221 61.300 0.063 0.000 1.382 253 I CB -0.169 37.846 38.000 0.025 0.000 1.060 253 I HN 0.249 nan 8.210 nan 0.000 0.418 254 L N -0.400 120.859 121.223 0.060 0.000 2.141 254 L HA -0.244 4.096 4.340 0.000 0.000 0.209 254 L C 2.382 179.311 176.870 0.098 0.000 1.094 254 L CA 1.626 56.492 54.840 0.044 0.000 0.763 254 L CB -0.666 41.388 42.059 -0.008 0.000 0.908 254 L HN 0.199 nan 8.230 nan 0.000 0.437 255 Y N 0.402 120.735 120.300 0.055 0.000 2.097 255 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 255 Y C 2.429 178.347 175.900 0.030 0.000 1.152 255 Y CA 2.155 60.285 58.100 0.051 0.000 1.136 255 Y CB -0.280 38.215 38.460 0.058 0.000 0.975 255 Y HN 0.326 nan 8.280 nan 0.000 0.498 256 N N 0.363 119.133 118.700 0.117 0.000 2.043 256 N HA -0.219 4.521 4.740 0.000 0.000 0.193 256 N C 2.012 177.489 175.510 -0.054 0.000 1.037 256 N CA 1.682 54.749 53.050 0.029 0.000 0.851 256 N CB -0.624 37.908 38.487 0.074 0.000 1.027 256 N HN 0.347 nan 8.380 nan 0.000 0.422 257 R N 0.232 120.713 120.500 -0.032 0.000 2.112 257 R HA -0.122 4.218 4.340 0.000 0.000 0.242 257 R C 1.912 178.163 176.300 -0.081 0.000 1.137 257 R CA 2.194 58.268 56.100 -0.044 0.000 0.944 257 R CB -0.454 29.830 30.300 -0.028 0.000 0.857 257 R HN 0.253 nan 8.270 nan 0.000 0.435 258 T N 0.143 114.626 114.554 -0.119 0.000 2.788 258 T HA -0.167 4.183 4.350 0.000 0.000 0.268 258 T C 1.764 176.339 174.700 -0.209 0.000 1.044 258 T CA 1.411 63.418 62.100 -0.154 0.000 1.139 258 T CB -0.259 68.502 68.868 -0.178 0.000 0.867 258 T HN 0.310 nan 8.240 nan 0.000 0.454 259 R N 0.829 121.142 120.500 -0.312 0.000 2.075 259 R HA -0.056 4.284 4.340 0.000 0.000 0.232 259 R C 2.541 178.760 176.300 -0.135 0.000 1.126 259 R CA 1.212 57.141 56.100 -0.285 0.000 0.963 259 R CB -0.148 29.941 30.300 -0.351 0.000 0.858 259 R HN 0.495 nan 8.270 nan 0.000 0.435 260 Q N -0.316 119.425 119.800 -0.098 0.000 2.096 260 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 260 Q C 2.110 178.079 176.000 -0.052 0.000 0.982 260 Q CA 1.688 57.457 55.803 -0.056 0.000 0.850 260 Q CB -0.114 28.600 28.738 -0.039 0.000 0.901 260 Q HN 0.400 nan 8.270 nan 0.000 0.422 261 A N 0.449 123.233 122.820 -0.061 0.000 1.873 261 A HA -0.133 4.187 4.320 0.000 0.000 0.215 261 A C 2.364 179.920 177.584 -0.046 0.000 1.186 261 A CA 1.306 53.314 52.037 -0.048 0.000 0.616 261 A CB -0.797 18.174 19.000 -0.048 0.000 0.823 261 A HN 0.205 nan 8.150 nan 0.000 0.442 262 V N 0.150 120.027 119.914 -0.061 0.000 2.332 262 V HA -0.306 3.814 4.120 0.000 0.000 0.248 262 V C 2.433 178.504 176.094 -0.037 0.000 1.055 262 V CA 2.212 64.481 62.300 -0.051 0.000 1.038 262 V CB -0.670 31.113 31.823 -0.067 0.000 0.651 262 V HN 0.573 nan 8.190 nan 0.000 0.450 263 I N -0.240 120.306 120.570 -0.039 0.000 2.142 263 I HA -0.244 3.926 4.170 0.000 0.000 0.240 263 I C 2.543 178.648 176.117 -0.020 0.000 1.078 263 I CA 2.046 63.331 61.300 -0.026 0.000 1.343 263 I CB -0.602 37.384 38.000 -0.024 0.000 1.046 263 I HN 0.326 nan 8.210 nan 0.000 0.405 264 T N 0.581 115.122 114.554 -0.022 0.000 2.746 264 T HA -0.138 4.212 4.350 0.000 0.000 0.267 264 T C 1.653 176.344 174.700 -0.015 0.000 1.039 264 T CA 1.464 63.554 62.100 -0.017 0.000 1.142 264 T CB -0.331 68.526 68.868 -0.018 0.000 0.866 264 T HN 0.267 nan 8.240 nan 0.000 0.444 265 N N 0.836 119.525 118.700 -0.018 0.000 2.331 265 N HA -0.014 4.726 4.740 0.000 0.000 0.180 265 N C 1.731 177.234 175.510 -0.012 0.000 1.019 265 N CA 0.624 53.665 53.050 -0.015 0.000 0.881 265 N CB -0.163 38.313 38.487 -0.017 0.000 0.972 265 N HN 0.530 nan 8.380 nan 0.000 0.435 266 E N 0.131 120.323 120.200 -0.013 0.000 2.371 266 E HA 0.048 4.398 4.350 0.000 0.000 0.194 266 E C 1.657 178.252 176.600 -0.008 0.000 1.012 266 E CA -0.028 56.366 56.400 -0.010 0.000 0.860 266 E CB 0.189 29.883 29.700 -0.011 0.000 0.811 266 E HN 0.216 nan 8.360 nan 0.000 0.502 267 L N 0.002 121.219 121.223 -0.009 0.000 2.341 267 L HA -0.039 4.301 4.340 0.000 0.000 0.214 267 L C 1.890 178.756 176.870 -0.006 0.000 1.115 267 L CA 0.336 55.172 54.840 -0.007 0.000 0.820 267 L CB 0.305 42.360 42.059 -0.007 0.000 0.944 267 L HN -0.005 nan 8.230 nan 0.000 0.452 268 V N -0.301 119.609 119.914 -0.007 0.000 2.488 268 V HA -0.213 3.907 4.120 0.000 0.000 0.246 268 V C 1.872 177.963 176.094 -0.005 0.000 1.046 268 V CA 1.719 64.016 62.300 -0.006 0.000 1.053 268 V CB -0.406 31.413 31.823 -0.007 0.000 0.679 268 V HN 0.425 nan 8.190 nan 0.000 0.458 269 D N 0.359 120.756 120.400 -0.005 0.000 2.133 269 D HA -0.172 4.468 4.640 0.000 0.000 0.195 269 D C 1.952 178.250 176.300 -0.003 0.000 0.997 269 D CA 1.481 55.479 54.000 -0.004 0.000 0.840 269 D CB -0.173 40.625 40.800 -0.004 0.000 0.947 269 D HN 0.398 nan 8.370 nan 0.000 0.452 270 I N -0.296 120.272 120.570 -0.003 0.000 2.353 270 I HA -0.169 4.001 4.170 0.000 0.000 0.248 270 I C 1.700 177.815 176.117 -0.002 0.000 1.119 270 I CA 0.383 61.681 61.300 -0.003 0.000 1.417 270 I CB 0.080 38.078 38.000 -0.003 0.000 1.078 270 I HN -0.025 nan 8.210 nan 0.000 0.421 271 I N 0.611 121.179 120.570 -0.003 0.000 2.233 271 I HA -0.224 3.946 4.170 0.000 0.000 0.243 271 I C 2.728 178.844 176.117 -0.002 0.000 1.093 271 I CA 1.886 63.184 61.300 -0.003 0.000 1.380 271 I CB -0.727 37.272 38.000 -0.003 0.000 1.067 271 I HN 0.295 nan 8.210 nan 0.000 0.413 272 T N -2.475 112.077 114.554 -0.003 0.000 3.023 272 T HA 0.018 4.368 4.350 0.000 0.000 0.266 272 T C 1.928 176.627 174.700 -0.002 0.000 1.093 272 T CA 0.787 62.885 62.100 -0.002 0.000 1.129 272 T CB -0.939 67.927 68.868 -0.003 0.000 0.899 272 T HN 0.340 nan 8.240 nan 0.000 0.491 273 G N 0.231 109.030 108.800 -0.002 0.000 2.848 273 G HA2 0.408 4.368 3.960 0.000 0.000 0.208 273 G HA3 0.408 4.368 3.960 0.000 0.000 0.208 273 G C 1.224 176.124 174.900 -0.001 0.000 1.152 273 G CA 0.481 45.580 45.100 -0.002 0.000 0.789 273 G HN 0.713 nan 8.290 nan 0.000 0.531 274 A N -0.017 122.802 122.820 -0.001 0.000 2.121 274 A HA 0.547 4.867 4.320 0.000 0.000 0.215 274 A C 1.667 179.251 177.584 -0.001 0.000 1.861 274 A CA 0.917 52.953 52.037 -0.001 0.000 0.850 274 A CB -0.662 18.337 19.000 -0.001 0.000 1.346 274 A HN 0.308 nan 8.150 nan 0.000 0.597 275 S N 0.000 115.699 115.700 -0.001 0.000 2.498 275 S HA 0.000 4.470 4.470 0.000 0.000 0.327 275 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 275 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517